Package chemaxon.clustering
package chemaxon.clustering
Provides molecular clustering algorithms.
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ClassDescriptionAbstract superclass for clustering methods.Exception thrown when an error occurs during molecular clustering operations.Performs variable-length Jarvis-Patrick clustering based on binary fingerprints (bits strings) and/or other data stored in a database table or a file.Agglomerative hierarchical clustering implementation for Lance-Williams algorithm family.Instances represent a cluster distance update for agglomerative clusterings.Singleton instances of various cluster merge operations.Average linkage clustering, also known as UPGMA.Complete linkage clustering, also known as farthest neighbor clustering.Single linkage clustering also known as nearest neighbor clustering.Ward's minimum variance clustering.Compares two compound libraries using diversity and dissimilarity calculations.Compares two sets of objects (like compound libraries) using diversity and dissimilarity calculations.Single linkage similarity clustering algorithm.Implements sphere exclusion clustering for grouping molecules based on dissimilarity thresholds.Uses Ward's minimum variance method for clustering molecules based on molecular fingerprints or other descriptors.